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Structure paper

TitleDiscovery of a new class of MTH1 inhibitor by X-ray crystallographic screening.
Journal, issue, pagesEur J Med Chem, Vol. 167, Page 153-160, Year 2019
Publish dateJul 17, 2018 (structure data deposition date)
AuthorsYokoyama, T. / Kitakami, R. / Mizuguchi, M.
External linksEur J Med Chem / PubMed:30771603
MethodsX-ray diffraction
Resolution1.9 - 2.001 Å
Structure data

PDB-6aa3:
Crystal structure of MTH1 in apo form (cocktail No. 1)
Method: X-RAY DIFFRACTION / Resolution: 2.001 Å

PDB-6aa4:
Crystal structure of MTH1 in complex with alpha-mangostin (cocktail No. 9)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6aa5:
Crystal structure of MTH1 in complex with 3-isomangostin
Method: X-RAY DIFFRACTION / Resolution: 1.901 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-MKS:
1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

ChemComp-MKU:
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one

Source
  • homo sapiens (human)
KeywordsANTITUMOR PROTEIN / HYDROLASE / NUDT1

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